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Structure of PDB 4afh Chain A Binding Site BS01

Receptor Information >4afh Chain A (length=213) Species: 283909 (Capitella teleta) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SNGLMAKRLRRELLNTYEQLGKSGLPFLDDIGKVDVKFGLSLQLLKSIEQ RGMGFNSIGTFKAIVKLSWVDTILRWDPEPPFDFQKIEISPDEIWTPDIK LFNSVDLDMTLDRTTQAIVFSNGTVLWIPPAVLKVLCVSQDDVDSCHFQF GSWVYSVDEVDIHFMDDKAEVLLDFYQDSLEILENSAQRQEVVYPCCESA YVEMKYLLALRSE

Ligand information Ligand ID L0B InChI InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 InChIKey MXYUKLILVYORSK-HBMCJLEFSA-N SMILES Software SMILES CACTVS 3.370 CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@H](O)c3ccccc3 OpenEye OEToolkits 1.7.6 CN1[C@@H](CCC[C@@H]1CC(=O)c2ccccc2)C[C@@H](c3ccccc3)O ACDLabs 12.01 O=C(c1ccccc1)CC3N(C)C(CC(O)c2ccccc2)CCC3 OpenEye OEToolkits 1.7.6 CN1C(CCCC1CC(=O)c2ccccc2)CC(c3ccccc3)O CACTVS 3.370 CN1[CH](CCC[CH]1CC(=O)c2ccccc2)C[CH](O)c3ccccc3 Formula C22 H27 N O2 Name Alpha-Lobeline ChEMBL CHEMBL122270 DrugBank DB05137 ZINC ZINC000000001624 PDB chain 4afh Chain A Residue 1216 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 4afh Molecular Actions of Smoking Cessation Drugs at Alpha4Beta2 Nicotinic Receptors Defined in Crystal Structures of a Homologous Binding Protein. Resolution 1.88 Å Binding residue (original residue number in PDB) F102 F150 G151 S152 W153 Y194 C196 C197 Y201 Binding residue (residue number reindexed from 1) F102 F150 G151 S152 W153 Y194 C196 C197 Y201 Annotation score 1 Binding affinity MOAD: Ki=0.29nM PDBbind-CN: -logKd/Ki=9.54,Ki=0.29nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0004888 transmembrane signaling receptor activity GO:0005216 monoatomic ion channel activity GO:0005230 extracellular ligand-gated monoatomic ion channel activity GO:0005231 excitatory extracellular ligand-gated monoatomic ion channel activity GO:0042802 identical protein binding GO:1904315 transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential

	Biological Process
GO:0006811	monoatomic ion transport
GO:0007165	signal transduction
GO:0007268	chemical synaptic transmission
GO:0034220	monoatomic ion transmembrane transport
GO:0042391	regulation of membrane potential
GO:0050877	nervous system process
GO:0060078	regulation of postsynaptic membrane potential
GO:0060079	excitatory postsynaptic potential

	Cellular Component
GO:0016020	membrane
GO:0043005	neuron projection
GO:0045202	synapse
GO:0098794	postsynapse

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